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Information card for entry 4102157
Preview
| Coordinates | 4102157.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C50 H48 N6 O2 |
|---|---|
| Calculated formula | C50 H48 N6 O2 |
| SMILES | C1(=O)C(=c2ccc(/C=N/N(c3ccccc3)c3ccccc3)[n+]2CCCCC=C)C([O-])=C1c1ccc(/C=N/N(c2ccccc2)c2ccccc2)n1CCCCC=C |
| Title of publication | Marked Alkyl- vs Alkenyl-Substitutent Effects on Squaraine Dye Solid-State Structure, Carrier Mobility, and Bulk-Heterojunction Solar Cell Efficiency |
| Authors of publication | Diego Bagnis; Luca Beverina; Hui Huang; Fabio Silvestri; Yan Yao; Henry Yan; Giorgio A. Pagani; Tobin J. Marks; Antonio Facchetti |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2010 |
| Journal volume | 132 |
| Pages of publication | 4074 - 4075 |
| a | 10.0064 ± 0.0009 Å |
| b | 10.014 ± 0.002 Å |
| c | 11.6495 ± 0.0011 Å |
| α | 100.379 ± 0.01° |
| β | 114.691 ± 0.006° |
| γ | 94.897 ± 0.009° |
| Cell volume | 1026.3 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1151 |
| Residual factor for significantly intense reflections | 0.055 |
| Weighted residual factors for significantly intense reflections | 0.1158 |
| Weighted residual factors for all reflections included in the refinement | 0.1403 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.967 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178767 (current) | 2016-03-21 | cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/21. |
4102157.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4102157.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4102157.cif |
| 25008 | 2011-09-08 | ../uploads/cif-deposit/cod/cif Adding structures of 4102157 via cif-deposit CGI script. |
4102157.cif |
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Users of the data should acknowledge the original authors of the
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